ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate

C46H49N5O5 — CID 90999827

IUPACethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate
SMILESCC.CO/C=N\c1cc(OC)c(OC)cc1-c1nnc2c3c(c(Nc4ccccn4)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c13)C(=O)c1ccccc1-2
InChIInChI=1S/C44H43N5O5.C2H6/c1-43(2,3)24-44(4,5)26-16-18-27(19-17-26)54-35-23-32(47-36-15-11-12-20-45-36)37-39-38(35)41(49-48-40(39)28-13-9-10-14-29(28)42(37)50)30-21-33(52-7)34(53-8)22-31(30)46-25-51-6;1-2/h9-23,25H,24H2,1-8H3,(H,45,47);1-2H3/b46-25-;
InChIKeyLIMDEUPWXPBLNV-ASXOHPMDSA-N
MW751.93 g/mol
LogP11.50
Rot. Bonds11

About ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate

ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate (PubChem CID 90999827) has the molecular formula C46H49N5O5 and a molecular weight of 751.93 g/mol. Its IUPAC name is ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate.

Molecular Properties

Compound Nameethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate
PubChem CID90999827
Molecular FormulaC46H49N5O5
Molecular Weight751.93 g/mol
Exact Mass751.37
IUPAC Nameethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate
SMILESCC.CO/C=N\c1cc(OC)c(OC)cc1-c1nnc2c3c(c(Nc4ccccn4)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c13)C(=O)c1ccccc1-2
InChIInChI=1S/C44H43N5O5.C2H6/c1-43(2,3)24-44(4,5)26-16-18-27(19-17-26)54-35-23-32(47-36-15-11-12-20-45-36)37-39-38(35)41(49-48-40(39)28-13-9-10-14-29(28)42(37)50)30-21-33(52-7)34(53-8)22-31(30)46-25-51-6;1-2/h9-23,25H,24H2,1-8H3,(H,45,47);1-2H3/b46-25-;
InChIKeyLIMDEUPWXPBLNV-ASXOHPMDSA-N
XLogP11.50
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.93
LogP ≤ 511.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate?
The IUPAC name of ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate (CID 90999827) is ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate.
What is the SMILES notation for ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate?
The canonical SMILES for ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate is CC.CO/C=N\c1cc(OC)c(OC)cc1-c1nnc2c3c(c(Nc4ccccn4)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c13)C(=O)c1ccccc1-2.
What is the InChIKey of ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate?
The InChIKey is LIMDEUPWXPBLNV-ASXOHPMDSA-N. The full InChI is InChI=1S/C44H43N5O5.C2H6/c1-43(2,3)24-44(4,5)26-16-18-27(19-17-26)54-35-23-32(47-36-15-11-12-20-45-36)37-39-38(35)41(49-48-40(39)28-13-9-10-14-29(28)42(37)50)30-21-33(52-7)34(53-8)22-31(30)46-25-51-6;1-2/h9-23,25H,24H2,1-8H3,(H,45,47);1-2H3/b46-25-;.
What are the key properties of ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate?
ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate has a molecular weight of 751.93 g/mol, XLogP of 11.50, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate is sourced from PubChem (CID 90999827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).